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Journal of Computational Chemistry|July 22, 2014
Including ligand-induced protein flexibility into protein tunnel predictionLaura J Kingsley, Markus A LillJournal of Computational Chemistry|July 25, 2014
Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: on-the-fly partial charge transfer between QM and MM subsystemsSoroosh Pezeshki, Hai LinJournal of Computational Chemistry|July 25, 2014
Benchmarking dispersion and geometrical counterpoise corrections for cost-effective large-scale DFT calculations of water adsorption on grapheneMarco Lorenz, Bartolomeo Civalleri, Lorenzo Maschio, et al.Journal of Computational Chemistry|July 25, 2014
CAST: a new program package for the accurate characterization of large and flexible molecular systemsChristoph Grebner, Johannes Becker, Daniel Weber, et al.Journal of Computational Chemistry|August 5, 2014
An updated version of the computational package SIMPRE that uses the standard conventions for Stevens crystal field parametersJosé J Baldoví, Juan M Clemente-Juan, Eugenio Coronado, et al.Journal of Computational Chemistry|August 5, 2014
Looking for some free energy? Call JEFREE (…)Mirco Zerbetto, Andrea Piserchia, Diego FrezzatoJournal of Computational Chemistry|December 21, 2013
Efficient computation of root mean square deviations under rigid transformationsAnna K Hildebrandt, Matthias Dietzen, Thomas Lengauer, et al.Journal of Computational Chemistry|March 25, 2016
A new method applicable to study solid compounds with multiple polyhedral structuresZhenlian Chen, Jun LiJournal of Computational Chemistry|March 27, 2016
SOP-GPU: influence of solvent-induced hydrodynamic interactions on dynamic structural transitions in protein assembliesAndrey Alekseenko, Olga Kononova, Yaroslav Kholodov, et al.Journal of Computational Chemistry|April 10, 2016
Scrutinizing "Invisible" astatine: A challenge for modern density functionalsDumitru-Claudiu Sergentu, Grégoire David, Gilles Montavon, et al.Pageof 598